Information card for entry 2207629

Structure parameters

• Chemical name: 2-(Methylsulfanyl)-1H-benzimidazole
• Formula: C8 H8 N2 S
• Calculated formula: C8 H8 N2 S
• SMILES: c1c2c(ccc1)nc([nH]2)SC
• Title of publication: 2-(Methylsulfanyl)-1<i>H</i>-benzimidazole
• Authors of publication: G. Y. S. K. Swamy; K. Ravikumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4200 - o4202
• a: 6.9279 ± 0.0004 Å
• b: 11.4613 ± 0.0007 Å
• c: 10.198 ± 0.0007 Å
• α: 90°
• β: 99.052 ± 0.001°
• γ: 90°
• Cell volume: 799.66 ± 0.09 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes